18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene

C44H25N3OS — CID 155335601

IUPAC18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
SMILESc1ccc(-c2ccc3c(ccc4oc5c(ccc6c5c5ccccc5n6-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c43)c2)cc1
InChIInChI=1S/C44H25N3OS/c1-3-11-26(12-4-1)28-19-21-30-29(25-28)20-24-36-38(30)33-22-23-35-39(42(33)48-36)31-15-7-9-17-34(31)47(35)44-45-40(27-13-5-2-6-14-27)43-41(46-44)32-16-8-10-18-37(32)49-43/h1-25H
InChIKeyAEYAVDJCNXYKHF-UHFFFAOYSA-N
MW643.77 g/mol
LogP12.33
Rot. Bonds3

About 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene

18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene (PubChem CID 155335601) has the molecular formula C44H25N3OS and a molecular weight of 643.77 g/mol. Its IUPAC name is 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene.

Molecular Properties

Compound Name18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
PubChem CID155335601
Molecular FormulaC44H25N3OS
Molecular Weight643.77 g/mol
Exact Mass643.17
IUPAC Name18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
SMILESc1ccc(-c2ccc3c(ccc4oc5c(ccc6c5c5ccccc5n6-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c43)c2)cc1
InChIInChI=1S/C44H25N3OS/c1-3-11-26(12-4-1)28-19-21-30-29(25-28)20-24-36-38(30)33-22-23-35-39(42(33)48-36)31-15-7-9-17-34(31)47(35)44-45-40(27-13-5-2-6-14-27)43-41(46-44)32-16-8-10-18-37(32)49-43/h1-25H
InChIKeyAEYAVDJCNXYKHF-UHFFFAOYSA-N
XLogP12.33
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene with MolForge

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Related Compounds

18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335507
5-naphthalen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 155335297
21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335350
9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335364
21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 159443121
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154597902
2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142569946
24-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593179
4-naphthalen-2-yl-2-[14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147865952
4-phenyl-2-[2-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158384659
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene?
The IUPAC name of 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene (CID 155335601) is 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene.
What is the SMILES notation for 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene?
The canonical SMILES for 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene is c1ccc(-c2ccc3c(ccc4oc5c(ccc6c5c5ccccc5n6-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c43)c2)cc1.
What is the InChIKey of 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene?
The InChIKey is AEYAVDJCNXYKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3OS/c1-3-11-26(12-4-1)28-19-21-30-29(25-28)20-24-36-38(30)33-22-23-35-39(42(33)48-36)31-15-7-9-17-34(31)47(35)44-45-40(27-13-5-2-6-14-27)43-41(46-44)32-16-8-10-18-37(32)49-43/h1-25H.
What are the key properties of 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene?
18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene has a molecular weight of 643.77 g/mol, XLogP of 12.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene is sourced from PubChem (CID 155335601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).